CID 2733321

1,8-diisocyanatooctane

Structural Information

Molecular Formula

C₁₀H₁₆N₂O₂

SMILES

C(CCCCN=C=O)CCCN=C=O

InChI

InChI=1S/C10H16N2O2/c13-9-11-7-5-3-1-2-4-6-8-12-10-14/h1-8H2

InChIKey

QUPKOUOXSNGVLB-UHFFFAOYSA-N

Compound name

1,8-diisocyanatooctane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15690
Patents: 196.12119 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	197.12847	146.3
[M+Na]+	219.11041	154.8
[M+NH4]+	214.15501	152.5
[M+K]+	235.08435	147.8
[M-H]-	195.11391	146.3
[M+Na-2H]-	217.09586	149.6
[M]+	196.12064	147.0
[M]-	196.12174	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe